tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate

C37H50N6O6 — CID 155777737

IUPACtert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCCC(CC)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1
InChIInChI=1S/C37H50N6O6/c1-8-28(9-2)48-35-39-34(42(23-25-10-14-29(46-6)15-11-25)24-26-12-16-30(47-7)17-13-26)33-38-22-31(43(33)40-35)32(44)27-18-20-41(21-19-27)36(45)49-37(3,4)5/h10-17,22,27-28,32,44H,8-9,18-21,23-24H2,1-7H3
InChIKeyJHZVSBUXFISHSU-UHFFFAOYSA-N
MW674.84 g/mol
LogP6.60
Rot. Bonds13

About tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 155777737) has the molecular formula C37H50N6O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID155777737
Molecular FormulaC37H50N6O6
Molecular Weight674.84 g/mol
Exact Mass674.38
IUPAC Nametert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCCC(CC)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1
InChIInChI=1S/C37H50N6O6/c1-8-28(9-2)48-35-39-34(42(23-25-10-14-29(46-6)15-11-25)24-26-12-16-30(47-7)17-13-26)33-38-22-31(43(33)40-35)32(44)27-18-20-41(21-19-27)36(45)49-37(3,4)5/h10-17,22,27-28,32,44H,8-9,18-21,23-24H2,1-7H3
InChIKeyJHZVSBUXFISHSU-UHFFFAOYSA-N
XLogP6.60
TPSA123.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777724
tert-butyl 4-[(4-amino-2-heptan-4-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;2-heptan-4-yloxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine;bis(2-heptan-4-yloxy-7-(piperidin-4-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine)
CID 167674792
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-methylphenyl]piperidine-1-carboxylate
CID 157021832
tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 157021641
tert-butyl N-[2-[[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate
CID 157021927
tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 157021672
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate
CID 157021755
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 157021802
tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 157021651
tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate
CID 157021967
tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
CID 157021790
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate (CID 155777737) is tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate is CCC(CC)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1.
What is the InChIKey of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is JHZVSBUXFISHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O6/c1-8-28(9-2)48-35-39-34(42(23-25-10-14-29(46-6)15-11-25)24-26-12-16-30(47-7)17-13-26)33-38-22-31(43(33)40-35)32(44)27-18-20-41(21-19-27)36(45)49-37(3,4)5/h10-17,22,27-28,32,44H,8-9,18-21,23-24H2,1-7H3.
What are the key properties of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 674.84 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155777737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).